Chemical Components in the PDB

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3MI : Summary

Code

3MI

One-letter code

X

Molecule name

2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

Synonyms

Tafamidis

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
OpenEye OEToolkits 1.7.0 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

Formula

C14 H7 Cl2 N O3

Formal charge

0

Molecular weight

308.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3
SMILES CACTVS 3.370 OC(=O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1C(=O)O)oc(n2)c3cc(cc(c3)Cl)Cl
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1C(=O)O)oc(n2)c3cc(cc(c3)Cl)Cl

IUPAC InChI

InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)

IUPAC InChI key

TXEIIPDJKFWEEC-UHFFFAOYSA-N
3MI

wwPDB Information

Atom count

27 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned